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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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Geometry for C8H6 (Pentalene)
1Ag C2H
1910171554
InChI=1S/C8H6/c1-3-7-5-2-6-8(7)4-1/h1-6H INChIKey=GUVXZFRDPCKWEM-UHFFFAOYSA-N
PBE1PBE/STO-3G
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.3577 |
1.0989 |
0.0000 |
|
-1.2348 |
-1.2354 |
0.0000 |
| C2 |
2.1807 |
-0.1717 |
0.0000 |
|
-2.1867 |
-0.0582 |
0.0000 |
| C3 |
1.3577 |
-1.2521 |
0.0000 |
|
-1.4817 |
1.1027 |
0.0000 |
| C4 |
-1.3577 |
-1.0989 |
0.0000 |
|
1.2348 |
1.2354 |
0.0000 |
| C5 |
-2.1807 |
0.1717 |
0.0000 |
|
2.1867 |
0.0582 |
0.0000 |
| C6 |
-1.3577 |
1.2521 |
0.0000 |
|
1.4817 |
-1.1027 |
0.0000 |
| C7 |
0.0455 |
0.7404 |
0.0000 |
|
0.0325 |
-0.7410 |
0.0000 |
| C8 |
-0.0455 |
-0.7404 |
0.0000 |
|
-0.0325 |
0.7410 |
0.0000 |
| H9 |
1.7956 |
2.1085 |
0.0000 |
|
-1.5643 |
-2.2854 |
0.0000 |
| H10 |
3.2788 |
-0.1790 |
0.0000 |
|
-3.2795 |
-0.1662 |
0.0000 |
| H11 |
1.6541 |
-2.3084 |
0.0000 |
|
-1.8873 |
2.1219 |
0.0000 |
| H12 |
-1.7956 |
-2.1085 |
0.0000 |
|
1.5643 |
2.2854 |
0.0000 |
| H13 |
-3.2788 |
0.1790 |
0.0000 |
|
3.2795 |
0.1662 |
0.0000 |
| H14 |
-1.6541 |
2.3084 |
0.0000 |
|
1.8873 |
-2.1219 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
C8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.5139 |
2.3511 |
3.4934 |
3.6579 |
2.7197 |
1.3603 |
2.3134 |
1.1005 |
2.3074 |
3.4201 |
4.4978 |
4.7269 |
3.2455 |
| C2 |
1.5139 |
|
1.3582 |
3.6579 |
4.3750 |
3.8142 |
2.3219 |
2.2977 |
2.3125 |
1.0981 |
2.2006 |
4.4229 |
5.4708 |
4.5669 |
| C3 |
2.3511 |
1.3582 |
| 2.7197 |
3.8142 |
3.6939 |
2.3858 |
1.4936 |
3.3890 |
2.2005 |
1.0970 |
3.2675 |
4.8524 |
4.6635 |
| C4 |
3.4934 |
3.6579 |
2.7197 |
|
1.5139 |
2.3511 |
2.3134 |
1.3603 |
4.4978 |
4.7269 |
3.2455 |
1.1005 |
2.3074 |
3.4201 |
| C5 |
3.6579 |
4.3750 |
3.8142 |
1.5139 |
|
1.3582 |
2.2977 |
2.3219 |
4.4229 |
5.4708 |
4.5669 |
2.3125 |
1.0981 |
2.2006 |
| C6 |
2.7197 |
3.8142 |
3.6939 |
2.3511 |
1.3582 |
|
1.4936 |
2.3858 |
3.2675 |
4.8524 |
4.6635 |
3.3890 |
2.2005 |
1.0970 |
| C7 |
1.3603 |
2.3219 |
2.3858 |
2.3134 |
2.2977 |
1.4936 |
|
1.4835 |
2.2214 |
3.3615 |
3.4471 |
3.3920 |
3.3714 |
2.3124 |
| C8 |
2.3134 |
2.2977 |
1.4936 |
1.3603 |
2.3219 |
2.3858 |
1.4835 |
| 3.3920 |
3.3714 |
2.3124 |
2.2214 |
3.3615 |
3.4471 |
| H9 |
1.1005 |
2.3125 |
3.3890 |
4.4978 |
4.4229 |
3.2675 |
2.2214 |
3.3920 |
| 2.7263 |
4.4191 |
5.5389 |
5.4289 |
3.4554 |
| H10 |
2.3074 |
1.0981 |
2.2005 |
4.7269 |
5.4708 |
4.8524 |
3.3615 |
3.3714 |
2.7263 |
| 2.6784 |
5.4289 |
6.5674 |
5.5245 |
| H11 |
3.4201 |
2.2006 |
1.0970 |
3.2455 |
4.5669 |
4.6635 |
3.4471 |
2.3124 |
4.4191 |
2.6784 |
| 3.4554 |
5.5245 |
5.6796 |
| H12 |
4.4978 |
4.4229 |
3.2675 |
1.1005 |
2.3125 |
3.3890 |
3.3920 |
2.2214 |
5.5389 |
5.4289 |
3.4554 |
| 2.7263 |
4.4191 |
| H13 |
4.7269 |
5.4708 |
4.8524 |
2.3074 |
1.0981 |
2.2005 |
3.3714 |
3.3615 |
5.4289 |
6.5674 |
5.5245 |
2.7263 |
| 2.6784 |
| H14 |
3.2455 |
4.5669 |
4.6635 |
3.4201 |
2.2006 |
1.0970 |
2.3124 |
3.4471 |
3.4554 |
5.5245 |
5.6796 |
4.4191 |
2.6784 |
|
Maximum atom distance is 6.5674Å
between atoms H10 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
109.767 |
|
C1 |
C7 |
C6 |
144.678 |
|
C1 |
C7 |
C8 |
108.798 |
|
C2 |
C1 |
C7 |
107.650 |
|
C2 |
C3 |
C8 |
107.261 |
|
C3 |
C8 |
C4 |
144.678 |
|
C3 |
C8 |
C7 |
106.524 |
|
C4 |
C5 |
C6 |
109.767 |
|
C4 |
C8 |
C7 |
108.798 |
|
C5 |
C4 |
C8 |
107.650 |
|
C5 |
C6 |
C7 |
107.261 |
|
C6 |
C7 |
C8 |
106.524 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H10 |
123.313 |
|
C2 |
C1 |
H9 |
123.618 |
|
C2 |
C3 |
H11 |
127.026 |
|
C3 |
C2 |
H10 |
126.920 |
|
C4 |
C5 |
H13 |
123.313 |
|
C5 |
C4 |
H12 |
123.618 |
|
C5 |
C6 |
H14 |
127.026 |
|
C6 |
C5 |
H13 |
126.920 |
|
C7 |
C1 |
H9 |
128.731 |
|
C7 |
C6 |
H14 |
125.713 |
|
C8 |
C3 |
H11 |
125.713 |
|
C8 |
C4 |
H12 |
128.731 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.